/B3LYP/Ta Ta09O27-2H

Title:	/B3LYP/Ta Ta09O27-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93868
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2O27Ta9
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

38
/B3LYP/Ta Ta09O27-2H
O	5.167200	7.355600	10.837100
O	3.782300	4.928900	5.994800
Ta	4.619200	6.826200	6.060800
O	8.446900	4.587500	8.060000
O	6.349500	5.911300	6.389500
O	5.297200	8.400300	7.049300
O	4.685500	7.322500	4.337200
Ta	3.707700	4.105000	7.706000
O	6.257900	4.821800	10.149300
O	2.762500	7.353500	6.664300
O	3.626800	3.793800	9.833700
O	1.898900	5.082300	8.204800
O	5.511000	2.430000	11.907700
Ta	5.466000	8.309100	9.017100
Ta	2.292300	7.150900	8.536600
O	7.040000	7.119600	8.800400
O	6.157500	9.900200	9.477100
Ta	4.542400	5.573200	10.631400
O	2.530700	6.191900	10.424300
O	4.674400	0.959400	8.999600
Ta	1.377100	4.419800	10.158600
Ta	2.734700	1.394000	9.294800
O	2.941600	2.399800	7.473900
O	-0.308700	5.018000	10.337300
O	1.141900	2.601200	9.494700
O	2.933100	1.340000	11.251300
O	1.984800	-0.180300	8.900100
Ta	6.778800	5.241900	8.209200
O	0.655700	7.876200	8.642700
O	4.458300	6.020800	8.481400
O	5.581000	3.632600	7.775300
O	3.465000	8.582500	9.120700
Ta	3.588700	2.890300	12.271400
O	4.331800	4.843400	12.355000
O	1.841800	3.833000	11.959000
O	3.444700	2.360600	13.973200
H	5.194900	1.763600	8.775000
H	5.890700	2.996600	11.198000

MOLECULAR INFO

Charge:	-7
Multiplicity:	1

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	1.93000	Å
Dielectric Constant (EPSL)	78.39000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-08
Geometry-dependent empirical factor	0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-271.4812	eV
Kinetic Energy	371.5015	eV
Coulomb (Steric+OrbInt) Energy	-50.6701	eV
XC Energy	-400.8623	eV
Solvation	-63.3516	eV
Total Bonding Energy	-414.8638	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00000000038774
Orthogonalized Fragments:	0.00031047961931
SCF:	0.00024250346567

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X	Y	Z	Total
-130.92719582	-169.88535072	-306.80976144	374.34635394

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
1011.29464154	-790.43946757	-1288.22781384	527.60542581	-1635.02717292	-1538.90006735

Timing

Factor
Cpu	1572.19
System	41.11
Elapsed	1623.29

Report data

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